1389354
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
35
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
6
7
8
8
9
9
10
10
10
13
13
14
14
15
15
15
16
16
17
19
19
19
20
21
21
22
22
23
24
24
25
23
11
33
12
18
8
11
15
7
18
34
20
9
13
12
14
11
12
18
16
26
17
27
28
29
30
17
31
32
20
21
22
35
23
36
24
37
25
25
38
39
1
1
1
2
2
1
1
1
1
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
2
1
1
1
7
-1
6
20
19
35
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
7.1853
-1.4475
-1.794
0.1585
-3.5208
0.7379
2.0688
-4.2415
-3.6508
-1.5183
-2.171
-2.28
-5.5393
-4.3306
-4.2642
-6.2185
-5.6159
-0.126
4.2548
2.7843
4.8963
4.9664
6.2884
6.3583
7.0193
-6.0553
-3.8717
-4.4204
-5.2328
-3.7464
-7.2193
-6.1437
-1.8718
0.4162
2.3239
4.3364
4.463
6.9274
8.1044
-0.6066
-2.6471
1.6242
-1.0405
-1.4555
-0.1275
-0.1446
-0.2408
0.853
-0.5176
-1.5078
0.7261
-0.0511
2.0697
-2.616
1.1617
2.2198
-0.5911
0.3723
0.311
-0.0687
0.8701
-0.0101
0.9287
0.4884
-0.8386
2.9102
-2.538
-2.7184
-3.5609
1.2763
3.161
-3.0344
0.2304
0.6761
-0.459
1.2159
1.3169
0.5407
2.0415
-0.4572
1.5289
2.0142
-0.4813
-0.0625
0.1775
-0.3539
0.3065
0.527
-0.1159
0.8503
-0.8667
0.4667
-0.9798
-0.7117
-0.0429
0.9065
-0.7257
-0.7989
0.4202
-1.8049
0.4887
-1.7365
-0.5899
-1.41
0.9803
-2.0611
-0.4761
-0.7827
-1.1182
0.077
-1.2399
-0.9573
-1.7362
1.266
-2.7033
-2.5761
-0.5529
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0015332A00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
80.7858
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.846
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 12540701452874179892
10076449 9 18271809064904018047
10554248 39 17385725799115956750
11089746 13 18187366558446795748
11315181 36 18131077060393609200
11475781 23 17917712345067549188
12236239 1 18113616789557958642
12516196 113 13470687040405302338
12616971 3 17748826319864310934
13167372 99 17749107756139291732
13914758 101 18335699404248730290
14848160 23 16988849388972845190
15183329 4 18410577279834628428
15716309 27 12103848955581437292
1577012 14 18040719182143589572
1813 80 12463578408223814736
19489759 90 18130792265275173414
19784866 240 13254792439318554305
20281389 69 17676487246185940580
20511986 3 18334002913815713544
20554085 129 17987784238296145826
21756936 100 17967537882800546011
23081809 10 18113336444790597582
23198884 109 18343587321882957501
23402539 116 18413386553122670332
23559900 14 17774716545268906857
23569943 247 16588843700018367722
2838139 119 17894629236571913085
34797466 226 17346319336472231536
4015057 19 15410608237509588970
437795 51 14201675304840230600
44880568 143 17203328892467055448
5085150 59 18059850662776603118
5104073 3 16588309462179782336
57724786 102 16226342515937724828
59755656 520 16950282922958469187
9981440 41 18411143528297351955
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
487.88
20.35
2.02
1.57
23.36
0.6
-0.25
-5.72
2.08
-3.56
0.28
2.23
0.01
-2.84
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1049.611
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
275.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
6
8
16
9
14
12
15
1
7
13
5
4
10
11
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
36
1 -0.11
10 0.03
11 0.18
12 0.47
13 -0.15
14 -0.15
15 0.37
16 -0.15
17 -0.15
18 0.62
19 0.09
2 -0.53
20 0.3
21 -0.15
22 -0.15
23 0.11
24 -0.15
25 -0.15
26 0.15
27 0.15
3 -0.57
31 0.15
32 0.15
33 0.45
34 0.37
35 0.06
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.57
6 -0.37
7 -0.51
8 0.1
9 0.09
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 hydrophobe
1 10 anion
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 acceptor
6 19 21 22 23 24 25 rings
6 5 8 9 10 11 12 rings
6 8 9 13 14 16 17 rings
25
0
0
0
1
0
1
0
1
7